MMsINC Database Search


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MMsINC code: MMs02234446

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O(C(=O)CCc1ccc(N)cc1)C

InChI:

InChI=1/C10H13NO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,4,7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.175 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.43088	SlogP: 1.37437	Reactive groups: 1

Topological Properties
Globularity: 0.0457269	Sterimol/B1: 2.35323	Sterimol/B2: 3.46827	Sterimol/B3: 3.62315
Sterimol/B4: 3.6238	Sterimol/L: 14.2191

Surface and Volume Properties
Accessible surface: 403.322	Positive charged surface: 287.658	Negative charged surface: 115.664	Volume: 185.125
Hydrophobic surface: 298.382	Hydrophilic surface: 104.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.